7-methyl-2-(3-methylphenyl)-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 382784
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: n1c(c(CN2CC(N3CCOCC3)C2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CC(C1)N1CCOCC1)c1cccc(c1)C
• InChI: InChI=1S/C25H29N3O/c1-18-4-3-5-21(12-18)25-22(14-20-7-6-19(2)13-24(20)26-25)15-27-16-23(17-27)28-8-10-29-11-9-28/h3-7,12-14,23H,8-11,15-17H2,1-2H3
• InChIKey: KNWGGJRBCDTFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(3-methylphenyl)-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 7-methyl-2-(3-methylphenyl)-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}quinoline
• 别名: 7-methyl-2-(3-methylphenyl)-3-{[3-(4-morpholinyl)-1-azetidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2512171
• LogD (pH = 7.4): 4.024109
• Log P: 4.820602
• 摩尔折射率: 118.1634 cm^3
• 极化性: 48.60055 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.41
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4